1-((But-2-en-1-yl)disulfanyl)but-2-ene
| Internal ID | a1fdeedc-704b-46c2-af36-248e3886de21 |
| Taxonomy | Organosulfur compounds > Organic disulfides > Dialkyldisulfides |
| IUPAC Name | 1-(but-2-enyldisulfanyl)but-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14S2/c1-3-5-7-9-10-8-6-4-2/h3-6H,7-8H2,1-2H3 |
| InChI Key | GULJDEUVIOGSJR-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C8H14S2 |
| Molecular Weight | 174.30 g/mol |
| Exact Mass | 174.05369279 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 1-[(But-2-en-1-yl)disulfanyl]but-2-ene |
| 1-propenylmethyldisulphide |
| DTXSID20720354 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.7797 | 77.97% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5461 | 54.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9762 | 97.62% |
| CYP3A4 substrate | - | 0.7353 | 73.53% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7922 | 79.22% |
| CYP3A4 inhibition | - | 0.8123 | 81.23% |
| CYP2C9 inhibition | - | 0.7377 | 73.77% |
| CYP2C19 inhibition | - | 0.7328 | 73.28% |
| CYP2D6 inhibition | - | 0.8369 | 83.69% |
| CYP1A2 inhibition | - | 0.6585 | 65.85% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.6051 | 60.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | + | 0.9256 | 92.56% |
| Eye irritation | + | 0.9682 | 96.82% |
| Skin irritation | + | 0.7968 | 79.68% |
| Skin corrosion | - | 0.5729 | 57.29% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5925 | 59.25% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.7181 | 71.81% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6195 | 61.95% |
| Acute Oral Toxicity (c) | III | 0.6324 | 63.24% |
| Estrogen receptor binding | - | 0.8638 | 86.38% |
| Androgen receptor binding | - | 0.8013 | 80.13% |
| Thyroid receptor binding | - | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.7430 | 74.30% |
| Aromatase binding | - | 0.8559 | 85.59% |
| PPAR gamma | - | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.03% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.52% | 96.09% |
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compound!
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| PubChem | 57123351 |
| LOTUS | LTS0229315 |
| wikiData | Q82659030 |